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PaCrRe

Alexandria ALEX

Alex-ID: agm005692011 · Space group: Imma (#74)

Basic Information

Formula
PaCrRe
Alex-ID
agm005692011
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.88
ų
Cell a
5.1656
Å
Cell b
5.1656
Å
Cell c
5.1656
Å
α angle
102.37
°
β angle
112.35
°
γ angle
113.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCrRe
Pa
2.00 · 33.3%
Cr
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-63.4636
eV
Raw total energy
-63.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
6.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pa2Re Cr PaRe2

Computed at

2023-06-17 06:58:18.740911

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692011).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005692011
data_agm005692011
_cell_length_a     5.16563
_cell_length_b     5.16563
_cell_length_c     5.16563
_cell_angle_alpha  102.36781
_cell_angle_beta   112.34752
_cell_angle_gamma  113.92810
_cell_volume       104.88282
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.25000 0.11728 0.86728 1.00000
  Pa2 Pa 0.75000 0.88272 0.13272 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
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